N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 756926
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)CC1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cn(nc1C)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H29N5O2/c1-17-21(16-28(3)26-17)15-27(2)23(30)13-22-24(31)25-10-11-29(22)14-18-8-9-19-6-4-5-7-20(19)12-18/h4-9,12,16,22H,10-11,13-15H2,1-3H3,(H,25,31)
• InChIKey: WYNDEQBFLRVQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.071161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23485848
• LogD (pH = 7.4): 1.3960274
• Log P: 1.4783764
• 摩尔折射率: 132.1378 cm^3
• 极化性: 47.54189 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -1.83
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6